N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C28H32Cl2N8O4 — CID 90437031

IUPACN-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C28H32Cl2N8O4/c1-5-22(39)33-18-8-6-7-9-19(18)34-27-31-12-17-15-37(25-23(29)20(41-3)10-21(42-4)24(25)30)28(40)38(26(17)35-27)14-16-11-32-36(2)13-16/h5,10-13,18-19H,1,6-9,14-15H2,2-4H3,(H,33,39)(H,31,34,35)/t18-,19+/m0/s1
InChIKeyNYYDZGUCWIYLGW-RBUKOAKNSA-N
MW615.52 g/mol
LogP4.71
Rot. Bonds9

About N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 90437031) has the molecular formula C28H32Cl2N8O4 and a molecular weight of 615.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID90437031
Molecular FormulaC28H32Cl2N8O4
Molecular Weight615.52 g/mol
Exact Mass614.19
IUPAC NameN-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C28H32Cl2N8O4/c1-5-22(39)33-18-8-6-7-9-19(18)34-27-31-12-17-15-37(25-23(29)20(41-3)10-21(42-4)24(25)30)28(40)38(26(17)35-27)14-16-11-32-36(2)13-16/h5,10-13,18-19H,1,6-9,14-15H2,2-4H3,(H,33,39)(H,31,34,35)/t18-,19+/m0/s1
InChIKeyNYYDZGUCWIYLGW-RBUKOAKNSA-N
XLogP4.71
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 90437031) is N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(Cc1cnn(C)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is NYYDZGUCWIYLGW-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H32Cl2N8O4/c1-5-22(39)33-18-8-6-7-9-19(18)34-27-31-12-17-15-37(25-23(29)20(41-3)10-21(42-4)24(25)30)28(40)38(26(17)35-27)14-16-11-32-36(2)13-16/h5,10-13,18-19H,1,6-9,14-15H2,2-4H3,(H,33,39)(H,31,34,35)/t18-,19+/m0/s1.
What are the key properties of N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 615.52 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 90437031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).